methyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate

C9H17BrN2O4S — CID 102638603

IUPACmethyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N(C)C1CCCCC1Br
InChIInChI=1S/C9H17BrN2O4S/c1-12(8-6-4-3-5-7(8)10)17(14,15)11-9(13)16-2/h7-8H,3-6H2,1-2H3,(H,11,13)
InChIKeyPZMTWAASTFZSDY-UHFFFAOYSA-N
MW329.22 g/mol
LogP1.23
Rot. Bonds3

About methyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate

methyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate (PubChem CID 102638603) has the molecular formula C9H17BrN2O4S and a molecular weight of 329.22 g/mol. Its IUPAC name is methyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate
PubChem CID102638603
Molecular FormulaC9H17BrN2O4S
Molecular Weight329.22 g/mol
Exact Mass328.01
IUPAC Namemethyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N(C)C1CCCCC1Br
InChIInChI=1S/C9H17BrN2O4S/c1-12(8-6-4-3-5-7(8)10)17(14,15)11-9(13)16-2/h7-8H,3-6H2,1-2H3,(H,11,13)
InChIKeyPZMTWAASTFZSDY-UHFFFAOYSA-N
XLogP1.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate?
The IUPAC name of methyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate (CID 102638603) is methyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate.
What is the SMILES notation for methyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate?
The canonical SMILES for methyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate is COC(=O)NS(=O)(=O)N(C)C1CCCCC1Br.
What is the InChIKey of methyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate?
The InChIKey is PZMTWAASTFZSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN2O4S/c1-12(8-6-4-3-5-7(8)10)17(14,15)11-9(13)16-2/h7-8H,3-6H2,1-2H3,(H,11,13).
What are the key properties of methyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate?
methyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate has a molecular weight of 329.22 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-bromocyclohexyl)-methylsulfamoyl]carbamate is sourced from PubChem (CID 102638603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).